PC-Compounds ::= { { id { id cid 60511 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 4, 11, 26, 16, 39, 40, 5, 6, 7, 8, 21, 22, 9, 10, 23, 24, 25, 12, 13, 14, 27, 15, 28, 16, 18, 29, 19, 30, 17, 31, 17, 32, 33, 34, 35, 20, 36, 20, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 7, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5269, 10, -3 }, { 4269, 10, -3 }, { 3269, 10, -3 }, { 5769, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5269, 10, -3 }, { 6769, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5769, 10, -3 }, { 7269, 10, -3 }, { 6769, 10, -3 }, { 51613, 10, -4 }, { 58516, 10, -4 }, { 3269, 10, -3 }, { 2649, 10, -3 }, { 3269, 10, -3 }, { 48059, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4649, 10, -3 }, { 7079, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 4269, 10, -3 }, { 5459, 10, -3 }, { 7889, 10, -3 }, { 7079, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 69, 10, -2 }, { 69, 10, -2 }, { 269, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -131, 10, -2 }, { -31, 10, -2 }, { 556, 10, -3 }, { -181, 10, -2 }, { -181, 10, -2 }, { 119, 10, -2 }, { 1422, 10, -3 }, { 556, 10, -3 }, { -281, 10, -2 }, { -281, 10, -2 }, { 219, 10, -2 }, { -331, 10, -2 }, { 22881, 10, -4 }, { 1422, 10, -3 }, { 22881, 10, -4 }, { -9206, 10, -4 }, { -5221, 10, -4 }, { 31, 10, -2 }, { -31, 10, -2 }, { -93, 10, -2 }, { 1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 1422, 10, -3 }, { 191, 10, -4 }, { -312, 10, -2 }, { -312, 10, -2 }, { 20823, 10, -4 }, { 27726, 10, -4 }, { -393, 10, -2 }, { 2825, 10, -3 }, { 1422, 10, -3 }, { 2825, 10, -3 }, { 331, 10, -2 }, { 238, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 6, 8, 8, 9, 10, 12, 13, 14, 15, 18, 19 }, aid2 { 7, 9, 10, 12, 13, 14, 15, 18, 19, 17, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 306, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B20000000000000000000000000000000000000003060 00000000000000014000001E00100000000C88C19804320082C000008802215210008200002000 000888808004880860228091119420086094008888071080C00E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-N-(1-methyl-1,2-diphenyl-ethyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-N-(1,2-diphenylpropan-2-yl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-N-(1,2-diphenylpropan-2-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-N-(1,2-diphenylpropan-2-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-azanyl-N-(1,2-diphenylpropan-2-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-N-(1-methyl-1,2-diphenyl-ethyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15) 12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YSGASDXSLKIKOD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 551, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.157563266" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }